2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 501005
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C26H29N5O2/c32-25(29-12-11-22-18-27-13-14-28-22)17-24-26(33)30-15-16-31(24)19-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,18,23-24H,11-12,15-17,19H2,(H,29,32)(H,30,33)
• InChIKey: PZZODRPDOJHGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.963893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5896006
• LogD (pH = 7.4): 1.0369154
• Log P: 1.376571
• 摩尔折射率: 126.481 cm^3
• 极化性: 49.274223 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.7
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9